MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00805034

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1c2c(OCC1CCC(=O)Nc1ccncc1)cccc2

InChI:

InChI=1/C16H16N2O3/c19-16(18-12-7-9-17-10-8-12)6-5-13-11-20-14-3-1-2-4-15(14)21-13/h1-4,7-10,13H,5-6,11H2,(H,17,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9334 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.45646	SlogP: 2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0455856	Sterimol/B1: 3.47468	Sterimol/B2: 3.57761	Sterimol/B3: 3.69734
Sterimol/B4: 5.3364	Sterimol/L: 17.8523

Surface and Volume Properties
Accessible surface: 534.288	Positive charged surface: 376.22	Negative charged surface: 158.068	Volume: 271.75
Hydrophobic surface: 460.838	Hydrophilic surface: 73.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.